2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

C25H25ClFN7O3S — CID 58075803

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(S(C)(=O)=O)CC2c1ccc(F)cc1
InChIInChI=1S/C25H25ClFN7O3S/c1-28-24-19-12-34(38(3,35)36)11-18(15-4-6-16(27)7-5-15)23(19)31-25(32-24)30-17-8-9-20(21(10-17)37-2)33-13-22(26)29-14-33/h4-10,13-14,18H,11-12H2,1-3H3,(H2,28,30,31,32)
InChIKeyWRRLYGUQPPKWAM-UHFFFAOYSA-N
MW558.04 g/mol
LogP4.16
Rot. Bonds7

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075803) has the molecular formula C25H25ClFN7O3S and a molecular weight of 558.04 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075803
Molecular FormulaC25H25ClFN7O3S
Molecular Weight558.04 g/mol
Exact Mass557.14
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(S(C)(=O)=O)CC2c1ccc(F)cc1
InChIInChI=1S/C25H25ClFN7O3S/c1-28-24-19-12-34(38(3,35)36)11-18(15-4-6-16(27)7-5-15)23(19)31-25(32-24)30-17-8-9-20(21(10-17)37-2)33-13-22(26)29-14-33/h4-10,13-14,18H,11-12H2,1-3H3,(H2,28,30,31,32)
InChIKeyWRRLYGUQPPKWAM-UHFFFAOYSA-N
XLogP4.16
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.04
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 58075803) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(S(C)(=O)=O)CC2c1ccc(F)cc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is WRRLYGUQPPKWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O3S/c1-28-24-19-12-34(38(3,35)36)11-18(15-4-6-16(27)7-5-15)23(19)31-25(32-24)30-17-8-9-20(21(10-17)37-2)33-13-22(26)29-14-33/h4-10,13-14,18H,11-12H2,1-3H3,(H2,28,30,31,32).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 558.04 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N-methyl-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).